mirror of
https://github.com/triqs/dft_tools
synced 2024-12-24 13:23:37 +01:00
948 lines
39 KiB
Plaintext
948 lines
39 KiB
Plaintext
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21 : nkpt
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41 : nstsv
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1 0.000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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||
|
|
1 -2.080910732 2.000000000
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||
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2 -1.131688880 2.000000000
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||
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3 -1.131688880 2.000000000
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||
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4 -1.131688880 2.000000000
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||
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5 -0.9440722298 2.000000000
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||
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6 -0.4008874732 2.000000000
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7 -0.3552838559 2.000000000
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||
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8 -0.3552838559 2.000000000
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9 -0.2841899177 2.000000000
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10 -0.2841899177 2.000000000
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||
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11 -0.2841899177 2.000000000
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||
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12 0.1240403629 2.000000000
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||
|
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13 0.1240403629 2.000000000
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14 0.1240403629 2.000000000
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15 0.1963433433 2.000000000
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16 0.1963433433 2.000000000
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17 0.1963433433 2.000000000
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18 0.2274643581 2.000000000
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||
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|
19 0.2274643581 2.000000000
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||
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20 0.2274643581 2.000000000
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21 0.2787404870 2.000000000
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22 0.2787404870 2.000000000
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23 0.2787404870 2.000000000
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24 0.3627396270 2.000000000
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||
|
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25 0.3627396270 2.000000000
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||
|
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26 0.4679669946 2.000000000
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27 0.4679669946 2.000000000
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28 0.4816901860 2.000000000
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|
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29 0.6363316293 2.000000000
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|
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30 0.6363316293 2.000000000
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31 0.6363316293 2.000000000
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||
|
|
32 0.7997526401 2.000000000
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||
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|
33 0.8808335149 2.000000000
|
||
|
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34 0.8808335149 2.000000000
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||
|
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35 0.8808335149 2.000000000
|
||
|
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36 1.065261901 2.000000000
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|
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37 1.106455930 2.000000000
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|
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38 1.106455930 2.000000000
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|
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39 1.106455930 2.000000000
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40 1.114323888 2.000000000
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41 1.114323888 2.000000000
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2 0.1000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080909159 2.000000000
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2 -1.131788409 2.000000000
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3 -1.131653113 2.000000000
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4 -1.131653113 2.000000000
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5 -0.9439528486 2.000000000
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6 -0.4009441708 2.000000000
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7 -0.3561077380 2.000000000
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8 -0.3551451458 2.000000000
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9 -0.2839587662 2.000000000
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10 -0.2839587662 2.000000000
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11 -0.2812507232 2.000000000
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12 0.1185854297 2.000000000
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13 0.1238063011 2.000000000
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14 0.1238063011 2.000000000
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15 0.1900774254 2.000000000
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16 0.1900774254 2.000000000
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17 0.1927286537 2.000000000
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18 0.2152146297 2.000000000
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19 0.2242641155 2.000000000
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20 0.2242641155 2.000000000
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21 0.2793078375 2.000000000
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22 0.2893639648 2.000000000
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23 0.2893639648 2.000000000
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24 0.3628780162 2.000000000
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25 0.3755200552 2.000000000
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26 0.4755702213 2.000000000
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27 0.4761395316 2.000000000
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28 0.4907634054 2.000000000
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29 0.6356210242 2.000000000
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30 0.6416676790 2.000000000
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31 0.6416676790 2.000000000
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32 0.8002497481 2.000000000
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33 0.8801972789 2.000000000
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34 0.8801972789 2.000000000
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35 0.8818430198 2.000000000
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36 1.025278627 2.000000000
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37 1.098903002 2.000000000
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38 1.098903002 2.000000000
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39 1.101951189 2.000000000
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40 1.116225531 2.000000000
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41 1.116225531 2.000000000
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3 0.2000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080910445 2.000000000
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2 -1.132107679 2.000000000
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3 -1.131626043 2.000000000
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4 -1.131626043 2.000000000
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5 -0.9436399455 2.000000000
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6 -0.4019508784 2.000000000
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7 -0.3565598745 2.000000000
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8 -0.3547841695 2.000000000
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9 -0.2833501825 2.000000000
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10 -0.2833501825 2.000000000
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11 -0.2743365029 2.000000000
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12 0.1045156557 2.000000000
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13 0.1232424025 2.000000000
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14 0.1232424025 2.000000000
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15 0.1759037011 2.000000000
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16 0.1759037011 2.000000000
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17 0.1838968913 2.000000000
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18 0.1900394817 2.000000000
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19 0.2190799893 2.000000000
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20 0.2190799893 2.000000000
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21 0.2804060656 2.000000000
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22 0.3105844969 2.000000000
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23 0.3105844969 2.000000000
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24 0.3630983947 2.000000000
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25 0.4013553450 2.000000000
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26 0.4962419742 2.000000000
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27 0.4976868664 2.000000000
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28 0.5167033978 2.000000000
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29 0.6336505977 2.000000000
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30 0.6556290197 2.000000000
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31 0.6556290197 2.000000000
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32 0.7989330049 2.000000000
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33 0.8787525961 2.000000000
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34 0.8787525961 2.000000000
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35 0.8870155563 2.000000000
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36 0.9822209427 2.000000000
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37 1.070125904 2.000000000
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38 1.082474527 2.000000000
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39 1.082474527 2.000000000
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40 1.090295428 2.000000000
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41 1.117834337 2.000000000
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4 0.3000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080912816 2.000000000
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2 -1.132506423 2.000000000
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3 -1.131613690 2.000000000
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4 -1.131613690 2.000000000
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5 -0.9432517439 2.000000000
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6 -0.4045424160 2.000000000
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7 -0.3544032421 2.000000000
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8 -0.3543462199 2.000000000
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9 -0.2825923712 2.000000000
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10 -0.2825923712 2.000000000
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11 -0.2669551929 2.000000000
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12 0.8681362897E-01 2.000000000
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|
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13 0.1227133110 2.000000000
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|
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14 0.1227133110 2.000000000
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15 0.1614128727 2.000000000
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16 0.1614128727 2.000000000
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17 0.1668308889 2.000000000
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18 0.1740270749 2.000000000
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19 0.2148269986 2.000000000
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|
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20 0.2148269986 2.000000000
|
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21 0.2817670354 2.000000000
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22 0.3312427488 2.000000000
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|
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23 0.3312427488 2.000000000
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24 0.3631011061 2.000000000
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25 0.4258988934 2.000000000
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26 0.5231761026 2.000000000
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27 0.5251906115 2.000000000
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28 0.5566800096 2.000000000
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29 0.6311158172 2.000000000
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30 0.6728816770 2.000000000
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31 0.6728816770 2.000000000
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32 0.7917158637 2.000000000
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33 0.8776391194 2.000000000
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34 0.8776391194 2.000000000
|
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35 0.8866799191 2.000000000
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36 0.9510228646 2.000000000
|
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37 1.005432117 2.000000000
|
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38 1.030977041 2.000000000
|
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39 1.064082112 2.000000000
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40 1.064082112 2.000000000
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41 1.116755918 2.000000000
|
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|
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|
|
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5 0.4000000000 0.000000000 0.000000000 : k-point, vkl
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||
|
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(state, eigenvalue and occupancy below)
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1 -2.080913773 2.000000000
|
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2 -1.132811074 2.000000000
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|
|
3 -1.131593022 2.000000000
|
||
|
|
4 -1.131593022 2.000000000
|
||
|
|
5 -0.9429364678 2.000000000
|
||
|
|
6 -0.4073214723 2.000000000
|
||
|
|
7 -0.3540016654 2.000000000
|
||
|
|
8 -0.3510238123 2.000000000
|
||
|
|
9 -0.2819738743 2.000000000
|
||
|
|
10 -0.2819738743 2.000000000
|
||
|
|
11 -0.2616749848 2.000000000
|
||
|
|
12 0.7266757905E-01 2.000000000
|
||
|
|
13 0.1226684604 2.000000000
|
||
|
|
14 0.1226684604 2.000000000
|
||
|
|
15 0.1510793143 2.000000000
|
||
|
|
16 0.1510793143 2.000000000
|
||
|
|
17 0.1520090817 2.000000000
|
||
|
|
18 0.1665646486 2.000000000
|
||
|
|
19 0.2121892992 2.000000000
|
||
|
|
20 0.2121892992 2.000000000
|
||
|
|
21 0.2829072590 2.000000000
|
||
|
|
22 0.3462609687 2.000000000
|
||
|
|
23 0.3462609687 2.000000000
|
||
|
|
24 0.3632098974 2.000000000
|
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|
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25 0.4423450066 2.000000000
|
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|
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26 0.5463264649 2.000000000
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|
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27 0.5485586247 2.000000000
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|
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28 0.6046735437 2.000000000
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|
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29 0.6289897265 2.000000000
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|
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30 0.6867986244 2.000000000
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31 0.6867986244 2.000000000
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32 0.7826283996 2.000000000
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|
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33 0.8380263622 2.000000000
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|
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34 0.8777215736 2.000000000
|
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|
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35 0.8777215736 2.000000000
|
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|
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36 0.9323898655 2.000000000
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|
|
37 0.9989170702 2.000000000
|
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|
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38 1.000888113 2.000000000
|
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|
|
39 1.049750247 2.000000000
|
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|
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40 1.049750247 2.000000000
|
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|
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41 1.113716065 2.000000000
|
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|
|
|
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|
|
|
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6 0.5000000000 0.000000000 0.000000000 : k-point, vkl
|
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|
|
(state, eigenvalue and occupancy below)
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1 -2.080912307 2.000000000
|
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2 -1.132926012 2.000000000
|
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|
|
3 -1.131564895 2.000000000
|
||
|
|
4 -1.131564895 2.000000000
|
||
|
|
5 -0.9428157601 2.000000000
|
||
|
|
6 -0.4084852604 2.000000000
|
||
|
|
7 -0.3538266685 2.000000000
|
||
|
|
8 -0.3494064753 2.000000000
|
||
|
|
9 -0.2817319652 2.000000000
|
||
|
|
10 -0.2817319652 2.000000000
|
||
|
|
11 -0.2598027512 2.000000000
|
||
|
|
12 0.6746679082E-01 2.000000000
|
||
|
|
13 0.1234010948 2.000000000
|
||
|
|
14 0.1234010948 2.000000000
|
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|
|
15 0.1468283821 2.000000000
|
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|
|
16 0.1474941488 2.000000000
|
||
|
|
17 0.1474941488 2.000000000
|
||
|
|
18 0.1641425322 2.000000000
|
||
|
|
19 0.2112615584 2.000000000
|
||
|
|
20 0.2112615584 2.000000000
|
||
|
|
21 0.2834528823 2.000000000
|
||
|
|
22 0.3519041066 2.000000000
|
||
|
|
23 0.3519041066 2.000000000
|
||
|
|
24 0.3633785655 2.000000000
|
||
|
|
25 0.4481704923 2.000000000
|
||
|
|
26 0.5555294202 2.000000000
|
||
|
|
27 0.5580645254 2.000000000
|
||
|
|
28 0.6281608941 2.000000000
|
||
|
|
29 0.6332808208 2.000000000
|
||
|
|
30 0.6924728550 2.000000000
|
||
|
|
31 0.6924728550 2.000000000
|
||
|
|
32 0.7832086999 2.000000000
|
||
|
|
33 0.7952333728 2.000000000
|
||
|
|
34 0.8782579967 2.000000000
|
||
|
|
35 0.8782579967 2.000000000
|
||
|
|
36 0.9262397905 2.000000000
|
||
|
|
37 0.9863709139 2.000000000
|
||
|
|
38 1.036659720 2.000000000
|
||
|
|
39 1.044273945 2.000000000
|
||
|
|
40 1.044273945 2.000000000
|
||
|
|
41 1.063670948 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
7 0.1000000000 0.1000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080909809 2.000000000
|
||
|
|
2 -1.131783983 2.000000000
|
||
|
|
3 -1.131778460 2.000000000
|
||
|
|
4 -1.131646823 2.000000000
|
||
|
|
5 -0.9438369886 2.000000000
|
||
|
|
6 -0.4007714455 2.000000000
|
||
|
|
7 -0.3567224439 2.000000000
|
||
|
|
8 -0.3553157995 2.000000000
|
||
|
|
9 -0.2837245234 2.000000000
|
||
|
|
10 -0.2824090445 2.000000000
|
||
|
|
11 -0.2799362929 2.000000000
|
||
|
|
12 0.1150485638 2.000000000
|
||
|
|
13 0.1216406841 2.000000000
|
||
|
|
14 0.1236018963 2.000000000
|
||
|
|
15 0.1779758078 2.000000000
|
||
|
|
16 0.1849552902 2.000000000
|
||
|
|
17 0.1965716424 2.000000000
|
||
|
|
18 0.2092220875 2.000000000
|
||
|
|
19 0.2177040299 2.000000000
|
||
|
|
20 0.2196304836 2.000000000
|
||
|
|
21 0.2884511446 2.000000000
|
||
|
|
22 0.2907991860 2.000000000
|
||
|
|
23 0.2957754366 2.000000000
|
||
|
|
24 0.3691861290 2.000000000
|
||
|
|
25 0.3821152784 2.000000000
|
||
|
|
26 0.4834116438 2.000000000
|
||
|
|
27 0.4835406850 2.000000000
|
||
|
|
28 0.4986254883 2.000000000
|
||
|
|
29 0.6392764593 2.000000000
|
||
|
|
30 0.6429031610 2.000000000
|
||
|
|
31 0.6465857201 2.000000000
|
||
|
|
32 0.8007754290 2.000000000
|
||
|
|
33 0.8727042784 2.000000000
|
||
|
|
34 0.8791858076 2.000000000
|
||
|
|
35 0.8886149302 2.000000000
|
||
|
|
36 0.9998809789 2.000000000
|
||
|
|
37 1.089546489 2.000000000
|
||
|
|
38 1.103794840 2.000000000
|
||
|
|
39 1.105521080 2.000000000
|
||
|
|
40 1.108420436 2.000000000
|
||
|
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41 1.120487740 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
8 0.2000000000 0.1000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080911004 2.000000000
|
||
|
|
2 -1.132103557 2.000000000
|
||
|
|
3 -1.131753154 2.000000000
|
||
|
|
4 -1.131617529 2.000000000
|
||
|
|
5 -0.9435329353 2.000000000
|
||
|
|
6 -0.4010955001 2.000000000
|
||
|
|
7 -0.3576696458 2.000000000
|
||
|
|
8 -0.3547847781 2.000000000
|
||
|
|
9 -0.2831076533 2.000000000
|
||
|
|
10 -0.2814462403 2.000000000
|
||
|
|
11 -0.2741079299 2.000000000
|
||
|
|
12 0.1025888932 2.000000000
|
||
|
|
13 0.1195417824 2.000000000
|
||
|
|
14 0.1231287381 2.000000000
|
||
|
|
15 0.1604245817 2.000000000
|
||
|
|
16 0.1725472891 2.000000000
|
||
|
|
17 0.1877522008 2.000000000
|
||
|
|
18 0.1961162554 2.000000000
|
||
|
|
19 0.2117744813 2.000000000
|
||
|
|
20 0.2130070411 2.000000000
|
||
|
|
21 0.2902547402 2.000000000
|
||
|
|
22 0.3108105852 2.000000000
|
||
|
|
23 0.3124798806 2.000000000
|
||
|
|
24 0.3715895039 2.000000000
|
||
|
|
25 0.4062590170 2.000000000
|
||
|
|
26 0.5033406812 2.000000000
|
||
|
|
27 0.5046178472 2.000000000
|
||
|
|
28 0.5217695029 2.000000000
|
||
|
|
29 0.6389447777 2.000000000
|
||
|
|
30 0.6560922157 2.000000000
|
||
|
|
31 0.6592273872 2.000000000
|
||
|
|
32 0.7995469919 2.000000000
|
||
|
|
33 0.8661717790 2.000000000
|
||
|
|
34 0.8766911711 2.000000000
|
||
|
|
35 0.8954758696 2.000000000
|
||
|
|
36 0.9626908693 2.000000000
|
||
|
|
37 1.065754364 2.000000000
|
||
|
|
38 1.076861375 2.000000000
|
||
|
|
39 1.095167595 2.000000000
|
||
|
|
40 1.101831472 2.000000000
|
||
|
|
41 1.108118017 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
9 0.3000000000 0.1000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080912737 2.000000000
|
||
|
|
2 -1.132490982 2.000000000
|
||
|
|
3 -1.131733187 2.000000000
|
||
|
|
4 -1.131610717 2.000000000
|
||
|
|
5 -0.9431557018 2.000000000
|
||
|
|
6 -0.4029515269 2.000000000
|
||
|
|
7 -0.3563178674 2.000000000
|
||
|
|
8 -0.3539100079 2.000000000
|
||
|
|
9 -0.2823394100 2.000000000
|
||
|
|
10 -0.2808340428 2.000000000
|
||
|
|
11 -0.2674029147 2.000000000
|
||
|
|
12 0.8596370241E-01 2.000000000
|
||
|
|
13 0.1177181505 2.000000000
|
||
|
|
14 0.1227466379 2.000000000
|
||
|
|
15 0.1425930075 2.000000000
|
||
|
|
16 0.1589935104 2.000000000
|
||
|
|
17 0.1713887295 2.000000000
|
||
|
|
18 0.1893763145 2.000000000
|
||
|
|
19 0.2069629201 2.000000000
|
||
|
|
20 0.2080166189 2.000000000
|
||
|
|
21 0.2911866382 2.000000000
|
||
|
|
22 0.3312889666 2.000000000
|
||
|
|
23 0.3315617908 2.000000000
|
||
|
|
24 0.3719776255 2.000000000
|
||
|
|
25 0.4309496521 2.000000000
|
||
|
|
26 0.5296378331 2.000000000
|
||
|
|
27 0.5313980966 2.000000000
|
||
|
|
28 0.5592603672 2.000000000
|
||
|
|
29 0.6371714677 2.000000000
|
||
|
|
30 0.6736694970 2.000000000
|
||
|
|
31 0.6737615918 2.000000000
|
||
|
|
32 0.7918906762 2.000000000
|
||
|
|
33 0.8640331406 2.000000000
|
||
|
|
34 0.8744581344 2.000000000
|
||
|
|
35 0.8895700430 2.000000000
|
||
|
|
36 0.9330817218 2.000000000
|
||
|
|
37 1.006821410 2.000000000
|
||
|
|
38 1.036724165 2.000000000
|
||
|
|
39 1.058789088 2.000000000
|
||
|
|
40 1.086295647 2.000000000
|
||
|
|
41 1.105453586 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
10 0.4000000000 0.1000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080912743 2.000000000
|
||
|
|
2 -1.132795469 2.000000000
|
||
|
|
3 -1.131700197 2.000000000
|
||
|
|
4 -1.131575716 2.000000000
|
||
|
|
5 -0.9428493135 2.000000000
|
||
|
|
6 -0.4052812267 2.000000000
|
||
|
|
7 -0.3541493402 2.000000000
|
||
|
|
8 -0.3525554930 2.000000000
|
||
|
|
9 -0.2817092624 2.000000000
|
||
|
|
10 -0.2803570680 2.000000000
|
||
|
|
11 -0.2625950461 2.000000000
|
||
|
|
12 0.7234303420E-01 2.000000000
|
||
|
|
13 0.1173922479 2.000000000
|
||
|
|
14 0.1232433569 2.000000000
|
||
|
|
15 0.1287115262 2.000000000
|
||
|
|
16 0.1490856506 2.000000000
|
||
|
|
17 0.1618529377 2.000000000
|
||
|
|
18 0.1837267004 2.000000000
|
||
|
|
19 0.2039816629 2.000000000
|
||
|
|
20 0.2051453989 2.000000000
|
||
|
|
21 0.2921452827 2.000000000
|
||
|
|
22 0.3461954442 2.000000000
|
||
|
|
23 0.3462867264 2.000000000
|
||
|
|
24 0.3721207022 2.000000000
|
||
|
|
25 0.4476317903 2.000000000
|
||
|
|
26 0.5524612697 2.000000000
|
||
|
|
27 0.5543185122 2.000000000
|
||
|
|
28 0.6054150267 2.000000000
|
||
|
|
29 0.6356577046 2.000000000
|
||
|
|
30 0.6847531963 2.000000000
|
||
|
|
31 0.6880607942 2.000000000
|
||
|
|
32 0.7814144365 2.000000000
|
||
|
|
33 0.8371544856 2.000000000
|
||
|
|
34 0.8656912414 2.000000000
|
||
|
|
35 0.8747350444 2.000000000
|
||
|
|
36 0.9135038783 2.000000000
|
||
|
|
37 0.9951318914 2.000000000
|
||
|
|
38 1.007544309 2.000000000
|
||
|
|
39 1.049949285 2.000000000
|
||
|
|
40 1.073136852 2.000000000
|
||
|
|
41 1.099197941 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
11 0.5000000000 0.1000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080914315 2.000000000
|
||
|
|
2 -1.132923257 2.000000000
|
||
|
|
3 -1.131701512 2.000000000
|
||
|
|
4 -1.131575496 2.000000000
|
||
|
|
5 -0.9427320547 2.000000000
|
||
|
|
6 -0.4063131316 2.000000000
|
||
|
|
7 -0.3536388259 2.000000000
|
||
|
|
8 -0.3514535708 2.000000000
|
||
|
|
9 -0.2814703665 2.000000000
|
||
|
|
10 -0.2801731569 2.000000000
|
||
|
|
11 -0.2608952154 2.000000000
|
||
|
|
12 0.6694474275E-01 2.000000000
|
||
|
|
13 0.1197384269 2.000000000
|
||
|
|
14 0.1207529758 2.000000000
|
||
|
|
15 0.1232636010 2.000000000
|
||
|
|
16 0.1451677843 2.000000000
|
||
|
|
17 0.1586558483 2.000000000
|
||
|
|
18 0.1814609779 2.000000000
|
||
|
|
19 0.2028155005 2.000000000
|
||
|
|
20 0.2040686865 2.000000000
|
||
|
|
21 0.2924672053 2.000000000
|
||
|
|
22 0.3515327202 2.000000000
|
||
|
|
23 0.3516373277 2.000000000
|
||
|
|
24 0.3719997473 2.000000000
|
||
|
|
25 0.4533171831 2.000000000
|
||
|
|
26 0.5615841533 2.000000000
|
||
|
|
27 0.5636586733 2.000000000
|
||
|
|
28 0.6322343740 2.000000000
|
||
|
|
29 0.6350507924 2.000000000
|
||
|
|
30 0.6897146607 2.000000000
|
||
|
|
31 0.6932632682 2.000000000
|
||
|
|
32 0.7786790817 2.000000000
|
||
|
|
33 0.7963675073 2.000000000
|
||
|
|
34 0.8668828766 2.000000000
|
||
|
|
35 0.8758203487 2.000000000
|
||
|
|
36 0.9059146205 2.000000000
|
||
|
|
37 0.9940248633 2.000000000
|
||
|
|
38 1.006285494 2.000000000
|
||
|
|
39 1.063175015 2.000000000
|
||
|
|
40 1.068052560 2.000000000
|
||
|
|
41 1.080805203 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
12 0.2000000000 0.2000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080912506 2.000000000
|
||
|
|
2 -1.132103952 2.000000000
|
||
|
|
3 -1.132056499 2.000000000
|
||
|
|
4 -1.131598670 2.000000000
|
||
|
|
5 -0.9432521117 2.000000000
|
||
|
|
6 -0.3994376314 2.000000000
|
||
|
|
7 -0.3601450101 2.000000000
|
||
|
|
8 -0.3539373788 2.000000000
|
||
|
|
9 -0.2824692360 2.000000000
|
||
|
|
10 -0.2780522962 2.000000000
|
||
|
|
11 -0.2724978893 2.000000000
|
||
|
|
12 0.9553776557E-01 2.000000000
|
||
|
|
13 0.1117828910 2.000000000
|
||
|
|
14 0.1228909517 2.000000000
|
||
|
|
15 0.1399337624 2.000000000
|
||
|
|
16 0.1636010391 2.000000000
|
||
|
|
17 0.1829107785 2.000000000
|
||
|
|
18 0.1940253975 2.000000000
|
||
|
|
19 0.2030573884 2.000000000
|
||
|
|
20 0.2096937316 2.000000000
|
||
|
|
21 0.3083523303 2.000000000
|
||
|
|
22 0.3134070723 2.000000000
|
||
|
|
23 0.3208846297 2.000000000
|
||
|
|
24 0.3816832264 2.000000000
|
||
|
|
25 0.4239980613 2.000000000
|
||
|
|
26 0.5199348173 2.000000000
|
||
|
|
27 0.5269839957 2.000000000
|
||
|
|
28 0.5373781759 2.000000000
|
||
|
|
29 0.6495551846 2.000000000
|
||
|
|
30 0.6606788271 2.000000000
|
||
|
|
31 0.6672316840 2.000000000
|
||
|
|
32 0.7992389682 2.000000000
|
||
|
|
33 0.8489760400 2.000000000
|
||
|
|
34 0.8709675253 2.000000000
|
||
|
|
35 0.9014609987 2.000000000
|
||
|
|
36 0.9303865476 2.000000000
|
||
|
|
37 1.040171815 2.000000000
|
||
|
|
38 1.077097353 2.000000000
|
||
|
|
39 1.082713392 2.000000000
|
||
|
|
40 1.088909303 2.000000000
|
||
|
|
41 1.118663171 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
13 0.3000000000 0.2000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080912133 2.000000000
|
||
|
|
2 -1.132454475 2.000000000
|
||
|
|
3 -1.132033748 2.000000000
|
||
|
|
4 -1.131574407 2.000000000
|
||
|
|
5 -0.9429036059 2.000000000
|
||
|
|
6 -0.3988341452 2.000000000
|
||
|
|
7 -0.3605761620 2.000000000
|
||
|
|
8 -0.3529433976 2.000000000
|
||
|
|
9 -0.2816698826 2.000000000
|
||
|
|
10 -0.2767709619 2.000000000
|
||
|
|
11 -0.2684194473 2.000000000
|
||
|
|
12 0.8298732003E-01 2.000000000
|
||
|
|
13 0.1056640258 2.000000000
|
||
|
|
14 0.1213875142 2.000000000
|
||
|
|
15 0.1233525698 2.000000000
|
||
|
|
16 0.1526171699 2.000000000
|
||
|
|
17 0.1732429843 2.000000000
|
||
|
|
18 0.1917619289 2.000000000
|
||
|
|
19 0.1956090540 2.000000000
|
||
|
|
20 0.2099851872 2.000000000
|
||
|
|
21 0.3110899979 2.000000000
|
||
|
|
22 0.3315582607 2.000000000
|
||
|
|
23 0.3348943910 2.000000000
|
||
|
|
24 0.3854176231 2.000000000
|
||
|
|
25 0.4472154046 2.000000000
|
||
|
|
26 0.5430818043 2.000000000
|
||
|
|
27 0.5536360352 2.000000000
|
||
|
|
28 0.5682345260 2.000000000
|
||
|
|
29 0.6528989478 2.000000000
|
||
|
|
30 0.6743768747 2.000000000
|
||
|
|
31 0.6765465452 2.000000000
|
||
|
|
32 0.7914938418 2.000000000
|
||
|
|
33 0.8386821901 2.000000000
|
||
|
|
34 0.8643558564 2.000000000
|
||
|
|
35 0.8892499300 2.000000000
|
||
|
|
36 0.9034677194 2.000000000
|
||
|
|
37 0.9974717995 2.000000000
|
||
|
|
38 1.037498514 2.000000000
|
||
|
|
39 1.055618542 2.000000000
|
||
|
|
40 1.084095865 2.000000000
|
||
|
|
41 1.122522581 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
14 0.4000000000 0.2000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080914265 2.000000000
|
||
|
|
2 -1.132771899 2.000000000
|
||
|
|
3 -1.132016606 2.000000000
|
||
|
|
4 -1.131564584 2.000000000
|
||
|
|
5 -0.9426205890 2.000000000
|
||
|
|
6 -0.3995786453 2.000000000
|
||
|
|
7 -0.3583392890 2.000000000
|
||
|
|
8 -0.3528873988 2.000000000
|
||
|
|
9 -0.2810226947 2.000000000
|
||
|
|
10 -0.2764924767 2.000000000
|
||
|
|
11 -0.2648379220 2.000000000
|
||
|
|
12 0.7087498864E-01 2.000000000
|
||
|
|
13 0.9932707564E-01 2.000000000
|
||
|
|
14 0.1108048778 2.000000000
|
||
|
|
15 0.1236292000 2.000000000
|
||
|
|
16 0.1435793001 2.000000000
|
||
|
|
17 0.1675281467 2.000000000
|
||
|
|
18 0.1900930577 2.000000000
|
||
|
|
19 0.1912244858 2.000000000
|
||
|
|
20 0.2077179918 2.000000000
|
||
|
|
21 0.3116593413 2.000000000
|
||
|
|
22 0.3461002663 2.000000000
|
||
|
|
23 0.3475315866 2.000000000
|
||
|
|
24 0.3865239342 2.000000000
|
||
|
|
25 0.4637698796 2.000000000
|
||
|
|
26 0.5647847275 2.000000000
|
||
|
|
27 0.5751513546 2.000000000
|
||
|
|
28 0.6084438774 2.000000000
|
||
|
|
29 0.6535214406 2.000000000
|
||
|
|
30 0.6791323882 2.000000000
|
||
|
|
31 0.6910752928 2.000000000
|
||
|
|
32 0.7767791300 2.000000000
|
||
|
|
33 0.8325898080 2.000000000
|
||
|
|
34 0.8414369026 2.000000000
|
||
|
|
35 0.8619889029 2.000000000
|
||
|
|
36 0.8832336570 2.000000000
|
||
|
|
37 0.9782863714 2.000000000
|
||
|
|
38 1.022411299 2.000000000
|
||
|
|
39 1.032575179 2.000000000
|
||
|
|
40 1.091331552 2.000000000
|
||
|
|
41 1.118103456 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
15 0.5000000000 0.2000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080915413 2.000000000
|
||
|
|
2 -1.132891012 2.000000000
|
||
|
|
3 -1.132015592 2.000000000
|
||
|
|
4 -1.131566151 2.000000000
|
||
|
|
5 -0.9425122411 2.000000000
|
||
|
|
6 -0.4001227534 2.000000000
|
||
|
|
7 -0.3563639315 2.000000000
|
||
|
|
8 -0.3535917331 2.000000000
|
||
|
|
9 -0.2807743988 2.000000000
|
||
|
|
10 -0.2764149195 2.000000000
|
||
|
|
11 -0.2635225292 2.000000000
|
||
|
|
12 0.6600668299E-01 2.000000000
|
||
|
|
13 0.9601888614E-01 2.000000000
|
||
|
|
14 0.1084600340 2.000000000
|
||
|
|
15 0.1239913268 2.000000000
|
||
|
|
16 0.1399276136 2.000000000
|
||
|
|
17 0.1658165267 2.000000000
|
||
|
|
18 0.1893805363 2.000000000
|
||
|
|
19 0.1896718783 2.000000000
|
||
|
|
20 0.2065160207 2.000000000
|
||
|
|
21 0.3118758621 2.000000000
|
||
|
|
22 0.3513816352 2.000000000
|
||
|
|
23 0.3525644191 2.000000000
|
||
|
|
24 0.3867426607 2.000000000
|
||
|
|
25 0.4695667667 2.000000000
|
||
|
|
26 0.5741584825 2.000000000
|
||
|
|
27 0.5849285733 2.000000000
|
||
|
|
28 0.6272946748 2.000000000
|
||
|
|
29 0.6537010422 2.000000000
|
||
|
|
30 0.6877829689 2.000000000
|
||
|
|
31 0.6964877512 2.000000000
|
||
|
|
32 0.7671340909 2.000000000
|
||
|
|
33 0.7986908631 2.000000000
|
||
|
|
34 0.8399854218 2.000000000
|
||
|
|
35 0.8683713004 2.000000000
|
||
|
|
36 0.8691569600 2.000000000
|
||
|
|
37 0.9774250673 2.000000000
|
||
|
|
38 1.020782934 2.000000000
|
||
|
|
39 1.022953844 2.000000000
|
||
|
|
40 1.114830034 2.000000000
|
||
|
|
41 1.115916337 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
16 0.3000000000 0.3000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080914971 2.000000000
|
||
|
|
2 -1.132436968 2.000000000
|
||
|
|
3 -1.132418318 2.000000000
|
||
|
|
4 -1.131566223 2.000000000
|
||
|
|
5 -0.9425907807 2.000000000
|
||
|
|
6 -0.3941947599 2.000000000
|
||
|
|
7 -0.3638680315 2.000000000
|
||
|
|
8 -0.3525985296 2.000000000
|
||
|
|
9 -0.2808414814 2.000000000
|
||
|
|
10 -0.2731334556 2.000000000
|
||
|
|
11 -0.2687672089 2.000000000
|
||
|
|
12 0.7628097937E-01 2.000000000
|
||
|
|
13 0.9506503790E-01 2.000000000
|
||
|
|
14 0.9991662173E-01 2.000000000
|
||
|
|
15 0.1236247471 2.000000000
|
||
|
|
16 0.1443583254 2.000000000
|
||
|
|
17 0.1725632088 2.000000000
|
||
|
|
18 0.1849440665 2.000000000
|
||
|
|
19 0.1870269238 2.000000000
|
||
|
|
20 0.2204518612 2.000000000
|
||
|
|
21 0.3291533561 2.000000000
|
||
|
|
22 0.3334940275 2.000000000
|
||
|
|
23 0.3429692716 2.000000000
|
||
|
|
24 0.3923315456 2.000000000
|
||
|
|
25 0.4692595910 2.000000000
|
||
|
|
26 0.5617780604 2.000000000
|
||
|
|
27 0.5810461786 2.000000000
|
||
|
|
28 0.5906249070 2.000000000
|
||
|
|
29 0.6693193914 2.000000000
|
||
|
|
30 0.6712112119 2.000000000
|
||
|
|
31 0.6837327429 2.000000000
|
||
|
|
32 0.7863484353 2.000000000
|
||
|
|
33 0.8144049415 2.000000000
|
||
|
|
34 0.8480547574 2.000000000
|
||
|
|
35 0.8793045114 2.000000000
|
||
|
|
36 0.8811230337 2.000000000
|
||
|
|
37 0.9787079024 2.000000000
|
||
|
|
38 0.9809969101 2.000000000
|
||
|
|
39 1.068074555 2.000000000
|
||
|
|
40 1.081333640 2.000000000
|
||
|
|
41 1.142822231 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
17 0.4000000000 0.3000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080916149 2.000000000
|
||
|
|
2 -1.132733541 2.000000000
|
||
|
|
3 -1.132400746 2.000000000
|
||
|
|
4 -1.131568612 2.000000000
|
||
|
|
5 -0.9423366413 2.000000000
|
||
|
|
6 -0.3914794664 2.000000000
|
||
|
|
7 -0.3635836581 2.000000000
|
||
|
|
8 -0.3538096622 2.000000000
|
||
|
|
9 -0.2801657495 2.000000000
|
||
|
|
10 -0.2722594797 2.000000000
|
||
|
|
11 -0.2671308164 2.000000000
|
||
|
|
12 0.6791777276E-01 2.000000000
|
||
|
|
13 0.8235645579E-01 2.000000000
|
||
|
|
14 0.9198296479E-01 2.000000000
|
||
|
|
15 0.1244120614 2.000000000
|
||
|
|
16 0.1368848169 2.000000000
|
||
|
|
17 0.1730677251 2.000000000
|
||
|
|
18 0.1783102819 2.000000000
|
||
|
|
19 0.1848129957 2.000000000
|
||
|
|
20 0.2244940378 2.000000000
|
||
|
|
21 0.3312688690 2.000000000
|
||
|
|
22 0.3459275707 2.000000000
|
||
|
|
23 0.3522193117 2.000000000
|
||
|
|
24 0.3951048220 2.000000000
|
||
|
|
25 0.4861413807 2.000000000
|
||
|
|
26 0.5816109844 2.000000000
|
||
|
|
27 0.6007419184 2.000000000
|
||
|
|
28 0.6221902279 2.000000000
|
||
|
|
29 0.6722373150 2.000000000
|
||
|
|
30 0.6764926581 2.000000000
|
||
|
|
31 0.6961463328 2.000000000
|
||
|
|
32 0.7686733701 2.000000000
|
||
|
|
33 0.8052301596 2.000000000
|
||
|
|
34 0.8359038407 2.000000000
|
||
|
|
35 0.8375336935 2.000000000
|
||
|
|
36 0.8658094998 2.000000000
|
||
|
|
37 0.9487850813 2.000000000
|
||
|
|
38 0.9681844240 2.000000000
|
||
|
|
39 1.055395650 2.000000000
|
||
|
|
40 1.100695686 2.000000000
|
||
|
|
41 1.155650871 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
18 0.5000000000 0.3000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080915624 2.000000000
|
||
|
|
2 -1.132850089 2.000000000
|
||
|
|
3 -1.132388258 2.000000000
|
||
|
|
4 -1.131547752 2.000000000
|
||
|
|
5 -0.9422393049 2.000000000
|
||
|
|
6 -0.3908737675 2.000000000
|
||
|
|
7 -0.3618869250 2.000000000
|
||
|
|
8 -0.3553445021 2.000000000
|
||
|
|
9 -0.2799058677 2.000000000
|
||
|
|
10 -0.2722492654 2.000000000
|
||
|
|
11 -0.2661706205 2.000000000
|
||
|
|
12 0.6414383834E-01 2.000000000
|
||
|
|
13 0.7660769556E-01 2.000000000
|
||
|
|
14 0.9093097487E-01 2.000000000
|
||
|
|
15 0.1251700771 2.000000000
|
||
|
|
16 0.1336952547 2.000000000
|
||
|
|
17 0.1740886849 2.000000000
|
||
|
|
18 0.1763261642 2.000000000
|
||
|
|
19 0.1835857744 2.000000000
|
||
|
|
20 0.2255134950 2.000000000
|
||
|
|
21 0.3316233696 2.000000000
|
||
|
|
22 0.3511715339 2.000000000
|
||
|
|
23 0.3563289914 2.000000000
|
||
|
|
24 0.3959382304 2.000000000
|
||
|
|
25 0.4922753552 2.000000000
|
||
|
|
26 0.5914731571 2.000000000
|
||
|
|
27 0.6181130599 2.000000000
|
||
|
|
28 0.6193088746 2.000000000
|
||
|
|
29 0.6784747967 2.000000000
|
||
|
|
30 0.6913423708 2.000000000
|
||
|
|
31 0.7016502917 2.000000000
|
||
|
|
32 0.7525755071 2.000000000
|
||
|
|
33 0.8004113737 2.000000000
|
||
|
|
34 0.8092377498 2.000000000
|
||
|
|
35 0.8328494307 2.000000000
|
||
|
|
36 0.8590811936 2.000000000
|
||
|
|
37 0.9465071345 2.000000000
|
||
|
|
38 0.9633976262 2.000000000
|
||
|
|
39 1.048557906 2.000000000
|
||
|
|
40 1.128880774 2.000000000
|
||
|
|
41 1.135097909 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
19 0.4000000000 0.4000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080917731 2.000000000
|
||
|
|
2 -1.132706790 2.000000000
|
||
|
|
3 -1.132705960 2.000000000
|
||
|
|
4 -1.131565401 2.000000000
|
||
|
|
5 -0.9421058471 2.000000000
|
||
|
|
6 -0.3834790329 2.000000000
|
||
|
|
7 -0.3665756857 2.000000000
|
||
|
|
8 -0.3570864087 2.000000000
|
||
|
|
9 -0.2794661602 2.000000000
|
||
|
|
10 -0.2694169315 2.000000000
|
||
|
|
11 -0.2681876336 2.000000000
|
||
|
|
12 0.6262103867E-01 2.000000000
|
||
|
|
13 0.7013842048E-01 2.000000000
|
||
|
|
14 0.8024033427E-01 2.000000000
|
||
|
|
15 0.1254457466 2.000000000
|
||
|
|
16 0.1313479904 2.000000000
|
||
|
|
17 0.1698189050 2.000000000
|
||
|
|
18 0.1778454377 2.000000000
|
||
|
|
19 0.1838364258 2.000000000
|
||
|
|
20 0.2336514639 2.000000000
|
||
|
|
21 0.3450032871 2.000000000
|
||
|
|
22 0.3464698221 2.000000000
|
||
|
|
23 0.3585864382 2.000000000
|
||
|
|
24 0.3987603737 2.000000000
|
||
|
|
25 0.5043366555 2.000000000
|
||
|
|
26 0.5981716290 2.000000000
|
||
|
|
27 0.6101071207 2.000000000
|
||
|
|
28 0.6613991904 2.000000000
|
||
|
|
29 0.6670118773 2.000000000
|
||
|
|
30 0.6950159846 2.000000000
|
||
|
|
31 0.7028656497 2.000000000
|
||
|
|
32 0.7534178061 2.000000000
|
||
|
|
33 0.7865876965 2.000000000
|
||
|
|
34 0.8143653036 2.000000000
|
||
|
|
35 0.8276587658 2.000000000
|
||
|
|
36 0.8538559625 2.000000000
|
||
|
|
37 0.8846840956 2.000000000
|
||
|
|
38 0.9599417139 2.000000000
|
||
|
|
39 1.068976702 2.000000000
|
||
|
|
40 1.110556071 2.000000000
|
||
|
|
41 1.159698049 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
20 0.5000000000 0.4000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080917891 2.000000000
|
||
|
|
2 -1.132827350 2.000000000
|
||
|
|
3 -1.132688495 2.000000000
|
||
|
|
4 -1.131562003 2.000000000
|
||
|
|
5 -0.9420174680 2.000000000
|
||
|
|
6 -0.3800462132 2.000000000
|
||
|
|
7 -0.3660252128 2.000000000
|
||
|
|
8 -0.3604288618 2.000000000
|
||
|
|
9 -0.2791973288 2.000000000
|
||
|
|
10 -0.2691628168 2.000000000
|
||
|
|
11 -0.2676617893 2.000000000
|
||
|
|
12 0.5993194062E-01 2.000000000
|
||
|
|
13 0.6425223388E-01 2.000000000
|
||
|
|
14 0.7786030826E-01 2.000000000
|
||
|
|
15 0.1263728510 2.000000000
|
||
|
|
16 0.1287707523 2.000000000
|
||
|
|
17 0.1668697214 2.000000000
|
||
|
|
18 0.1805627823 2.000000000
|
||
|
|
19 0.1829975597 2.000000000
|
||
|
|
20 0.2360688023 2.000000000
|
||
|
|
21 0.3457297335 2.000000000
|
||
|
|
22 0.3509995361 2.000000000
|
||
|
|
23 0.3616826223 2.000000000
|
||
|
|
24 0.3997580283 2.000000000
|
||
|
|
25 0.5109441828 2.000000000
|
||
|
|
26 0.6083858840 2.000000000
|
||
|
|
27 0.6097125375 2.000000000
|
||
|
|
28 0.6627027592 2.000000000
|
||
|
|
29 0.6967353862 2.000000000
|
||
|
|
30 0.7008363829 2.000000000
|
||
|
|
31 0.7073978040 2.000000000
|
||
|
|
32 0.7347418759 2.000000000
|
||
|
|
33 0.7903798822 2.000000000
|
||
|
|
34 0.8013347673 2.000000000
|
||
|
|
35 0.8067730797 2.000000000
|
||
|
|
36 0.8485275110 2.000000000
|
||
|
|
37 0.8667098609 2.000000000
|
||
|
|
38 0.9586620793 2.000000000
|
||
|
|
39 1.069981813 2.000000000
|
||
|
|
40 1.131713603 2.000000000
|
||
|
|
41 1.135135916 2.000000000
|
||
|
|
|
||
|
|
|
||
|
|
21 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
|
||
|
|
(state, eigenvalue and occupancy below)
|
||
|
|
1 -2.080919482 2.000000000
|
||
|
|
2 -1.132821097 2.000000000
|
||
|
|
3 -1.132821097 2.000000000
|
||
|
|
4 -1.131556361 2.000000000
|
||
|
|
5 -0.9419324886 2.000000000
|
||
|
|
6 -0.3708454340 2.000000000
|
||
|
|
7 -0.3675374646 2.000000000
|
||
|
|
8 -0.3675374646 2.000000000
|
||
|
|
9 -0.2789251682 2.000000000
|
||
|
|
10 -0.2680364276 2.000000000
|
||
|
|
11 -0.2680364276 2.000000000
|
||
|
|
12 0.5665045277E-01 2.000000000
|
||
|
|
13 0.5993673263E-01 2.000000000
|
||
|
|
14 0.7465522991E-01 2.000000000
|
||
|
|
15 0.1269678685 2.000000000
|
||
|
|
16 0.1269678685 2.000000000
|
||
|
|
17 0.1634606715 2.000000000
|
||
|
|
18 0.1830616667 2.000000000
|
||
|
|
19 0.1830616667 2.000000000
|
||
|
|
20 0.2395130119 2.000000000
|
||
|
|
21 0.3509860264 2.000000000
|
||
|
|
22 0.3509860264 2.000000000
|
||
|
|
23 0.3642441218 2.000000000
|
||
|
|
24 0.4008408942 2.000000000
|
||
|
|
25 0.5180680338 2.000000000
|
||
|
|
26 0.6064481199 2.000000000
|
||
|
|
27 0.6159910807 2.000000000
|
||
|
|
28 0.6990396102 2.000000000
|
||
|
|
29 0.6990396102 2.000000000
|
||
|
|
30 0.7103343712 2.000000000
|
||
|
|
31 0.7103343712 2.000000000
|
||
|
|
32 0.7116369245 2.000000000
|
||
|
|
33 0.7967413245 2.000000000
|
||
|
|
34 0.8017159495 2.000000000
|
||
|
|
35 0.8017159495 2.000000000
|
||
|
|
36 0.8135759195 2.000000000
|
||
|
|
37 0.8435846655 2.000000000
|
||
|
|
38 0.9580135298 2.000000000
|
||
|
|
39 1.078257127 2.000000000
|
||
|
|
40 1.131319960 2.000000000
|
||
|
|
41 1.131319960 2.000000000
|
||
|
|
|